[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

C18H16F2N2O5S — CID 7132073

IUPAC[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESC[C@H](NC(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1F
InChIInChI=1S/C18H16F2N2O5S/c1-11(15-7-2-12(19)8-16(15)20)21-17(23)9-27-18(24)10-28-14-5-3-13(4-6-14)22(25)26/h2-8,11H,9-10H2,1H3,(H,21,23)/t11-/m0/s1
InChIKeyURAYJEHLNZBBLB-NSHDSACASA-N
MW410.40 g/mol
LogP3.39
Rot. Bonds8

About [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate

[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (PubChem CID 7132073) has the molecular formula C18H16F2N2O5S and a molecular weight of 410.40 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
PubChem CID7132073
Molecular FormulaC18H16F2N2O5S
Molecular Weight410.40 g/mol
Exact Mass410.07
IUPAC Name[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
SMILESC[C@H](NC(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1F
InChIInChI=1S/C18H16F2N2O5S/c1-11(15-7-2-12(19)8-16(15)20)21-17(23)9-27-18(24)10-28-14-5-3-13(4-6-14)22(25)26/h2-8,11H,9-10H2,1H3,(H,21,23)/t11-/m0/s1
InChIKeyURAYJEHLNZBBLB-NSHDSACASA-N
XLogP3.39
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990112
methyl (2R)-4-methyl-2-[[2-[2-(4-nitrophenyl)sulfanylacetyl]oxyacetyl]amino]pentanoate
CID 8578808
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781463
N-[1-(2,4-difluorophenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 17425695
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 7503595
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-(4-ethoxyphenyl)sulfanylacetamide
CID 9429409
N-[(1R)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-2-(4-nitrophenyl)sulfanylacetamide
CID 9232383
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791391
N-[1-(2,4-difluorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55364480
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132278
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9275053
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8012446

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The IUPAC name of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate (CID 7132073) is [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate.
What is the SMILES notation for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The canonical SMILES for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is C[C@H](NC(=O)COC(=O)CSc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1F.
What is the InChIKey of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
The InChIKey is URAYJEHLNZBBLB-NSHDSACASA-N. The full InChI is InChI=1S/C18H16F2N2O5S/c1-11(15-7-2-12(19)8-16(15)20)21-17(23)9-27-18(24)10-28-14-5-3-13(4-6-14)22(25)26/h2-8,11H,9-10H2,1H3,(H,21,23)/t11-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate?
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate has a molecular weight of 410.40 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 7132073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).